I am currentlt working with implementing saxs into the docking protocol. The only reference I have found is “Determination of the structures of symmetric protein oligomers from NMR chemical shifts and residual couplings” by Nikolaos G. Sgourakis et. Al.
Basically I have added the lines:
where I have copied the docking.wts file to my own directory and added the line
I can get it to run using input data created using crysol and converted to nm-1. But when adding the third row with the error estimate the protocol almost goes to a halt. Following error message appears:
core.scoring.saxs.FastSAXSEnergy: [ WARNING ] Input data extends to higher resolution than stored structure factors (1.33A)
core.scoring.saxs.FastSAXSEnergy: Results may be inaccurate!
though the simulation keeps going albeit extreemly slow. Trying to change the input to angstrom does not change the picture.
I would like to know the meaning of fastsax 2.5 amd the input for the simulation...